54691676
  -OEChem-05261300582D

 34 36  0     0  0  0  0  0  0999 V2000
    5.5443   -0.8871    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.0824    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7157   -2.6234    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -0.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.8144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7157   -1.0054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1656    2.6234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -1.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    1.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6667   -1.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6667   -2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4758   -0.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453   -1.1604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -1.5590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179   -2.3513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.3924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1683   -2.6788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8402   -1.2282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9774   -0.3622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1113   -0.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5 17  2  0  0  0  0
  6 19  2  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 25  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 29  1  0  0  0  0
  9 20  2  0  0  0  0
  9 22  1  0  0  0  0
 10 21  3  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 31  1  0  0  0  0
 24 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54691676

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
620

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsABgAAAAAAAAAAAAAAAAAWJAAAAgAAAAAAAAAEAB4AAAHgQQCAAADAyF3gCj0ZLIEgi8ByVydACj8alhKjkBiBQQbMiIpiLgGRCEUAwu1QPomS6AAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(4-methylthiazol-2-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)thio]-N-(4-methyl-2-thiazolyl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(3-cyano-7-oxidanyl-5-oxidanylidene-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(3-cyano-7-hydroxy-5-keto-4H-thieno[3,2-b]pyridin-2-yl)thio]-N-(4-methylthiazol-2-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H10N4O3S3/c1-6-4-23-14(16-6)18-10(21)5-22-13-7(3-15)11-12(24-13)8(19)2-9(20)17-11/h2,4H,5H2,1H3,(H,16,18,21)(H2,17,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
NEXLANTULAIRDK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
377.991503

> <PUBCHEM_MOLECULAR_FORMULA>
C14H10N4O3S3

> <PUBCHEM_MOLECULAR_WEIGHT>
378.4492

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CSC(=N1)NC(=O)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CSC(=N1)NC(=O)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)C#N

> <PUBCHEM_CACTVS_TPSA>
197

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
377.991503

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
45

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  12  8
1  14  8
11  12  8
11  13  8
12  15  8
13  14  8
15  16  8
16  17  8
22  23  8
3  20  8
3  23  8
7  11  8
7  17  8
9  20  8
9  22  8

$$$$